N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]pyrazin-2-yl]amino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide

C44H55Cl2FN12O4 — CID 123937398

IUPACN-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]pyrazin-2-yl]amino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide
SMILESCC1(C)CC(CNc2cncc(-c3cc(NC(=O)C4CCCNC4)ncc3Cl)n2)CC(C2CNCC(F)(C(=O)Nc3cc(-c4cncc(NCC5CCOCC5)n4)c(Cl)cn3)C2)O1
InChIInChI=1S/C44H55Cl2FN12O4/c1-43(2)13-27(16-53-40-24-50-21-34(57-40)30-11-37(54-19-32(30)45)58-41(60)28-4-3-7-48-17-28)10-36(63-43)29-14-44(47,25-51-18-29)42(61)59-38-12-31(33(46)20-55-38)35-22-49-23-39(56-35)52-15-26-5-8-62-9-6-26/h11-12,19-24,26-29,36,48,51H,3-10,13-18,25H2,1-2H3,(H,52,56)(H,53,57)(H,54,58,60)(H,55,59,61)
InChIKeyLPCRCVZOQHONFY-UHFFFAOYSA-N
MW905.91 g/mol
LogP6.42
Rot. Bonds13

About N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]pyrazin-2-yl]amino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide

N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]pyrazin-2-yl]amino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide (PubChem CID 123937398) has the molecular formula C44H55Cl2FN12O4 and a molecular weight of 905.91 g/mol. Its IUPAC name is N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]pyrazin-2-yl]amino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]pyrazin-2-yl]amino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide
PubChem CID123937398
Molecular FormulaC44H55Cl2FN12O4
Molecular Weight905.91 g/mol
Exact Mass904.38
IUPAC NameN-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]pyrazin-2-yl]amino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide
SMILESCC1(C)CC(CNc2cncc(-c3cc(NC(=O)C4CCCNC4)ncc3Cl)n2)CC(C2CNCC(F)(C(=O)Nc3cc(-c4cncc(NCC5CCOCC5)n4)c(Cl)cn3)C2)O1
InChIInChI=1S/C44H55Cl2FN12O4/c1-43(2)13-27(16-53-40-24-50-21-34(57-40)30-11-37(54-19-32(30)45)58-41(60)28-4-3-7-48-17-28)10-36(63-43)29-14-44(47,25-51-18-29)42(61)59-38-12-31(33(46)20-55-38)35-22-49-23-39(56-35)52-15-26-5-8-62-9-6-26/h11-12,19-24,26-29,36,48,51H,3-10,13-18,25H2,1-2H3,(H,52,56)(H,53,57)(H,54,58,60)(H,55,59,61)
InChIKeyLPCRCVZOQHONFY-UHFFFAOYSA-N
XLogP6.42
TPSA202.12 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500905.91
LogP ≤ 56.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]pyrazin-2-yl]amino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-N-[5-chloro-4-[6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide
CID 67042805
(3R)-N-[5-chloro-4-[6-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide
CID 67043171
(3R)-N-[5-chloro-4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide
CID 67221755
(3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-6,6-dimethylpiperidine-3-carboxamide
CID 68093772
(3R,5S)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-fluoropiperidine-3-carboxamide
CID 68093789
(3R,6R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide
CID 68093876
(3S)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-3-fluoropiperidine-3-carboxamide
CID 68093888
(3R)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-3-fluoropiperidine-3-carboxamide
CID 68093889
(3R)-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 68093899
(3S,6S)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-6-methylpiperidine-3-carboxamide
CID 68093985
(3R,6R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-6-methylpiperidine-3-carboxamide
CID 68094003
(3S,5R)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-fluoropiperidine-3-carboxamide
CID 68094045

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]pyrazin-2-yl]amino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide?
The IUPAC name of N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]pyrazin-2-yl]amino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide (CID 123937398) is N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]pyrazin-2-yl]amino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]pyrazin-2-yl]amino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide?
The canonical SMILES for N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]pyrazin-2-yl]amino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide is CC1(C)CC(CNc2cncc(-c3cc(NC(=O)C4CCCNC4)ncc3Cl)n2)CC(C2CNCC(F)(C(=O)Nc3cc(-c4cncc(NCC5CCOCC5)n4)c(Cl)cn3)C2)O1.
What is the InChIKey of N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]pyrazin-2-yl]amino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide?
The InChIKey is LPCRCVZOQHONFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55Cl2FN12O4/c1-43(2)13-27(16-53-40-24-50-21-34(57-40)30-11-37(54-19-32(30)45)58-41(60)28-4-3-7-48-17-28)10-36(63-43)29-14-44(47,25-51-18-29)42(61)59-38-12-31(33(46)20-55-38)35-22-49-23-39(56-35)52-15-26-5-8-62-9-6-26/h11-12,19-24,26-29,36,48,51H,3-10,13-18,25H2,1-2H3,(H,52,56)(H,53,57)(H,54,58,60)(H,55,59,61).
What are the key properties of N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]pyrazin-2-yl]amino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide?
N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]pyrazin-2-yl]amino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide has a molecular weight of 905.91 g/mol, XLogP of 6.42, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]pyrazin-2-yl]amino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide is sourced from PubChem (CID 123937398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).