N-[4-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide

C47H60F2N10O4 — CID 123888056

IUPACN-[4-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide
SMILESCC1(C)CC(CNc2cc(CC3(C)CC(CNc4ccnc(-c5cc(NC(=O)C6CCCNC6)ncc5F)c4)CCO3)nc(-c3cc(NC(=O)C4CCNC4)ncc3F)c2)CCO1
InChIInChI=1S/C47H60F2N10O4/c1-46(2)20-29(8-13-62-46)23-54-34-15-35(57-41(17-34)37-19-43(56-28-39(37)49)59-45(61)32-6-11-51-26-32)22-47(3)21-30(9-14-63-47)24-53-33-7-12-52-40(16-33)36-18-42(55-27-38(36)48)58-44(60)31-5-4-10-50-25-31/h7,12,15-19,27-32,50-51H,4-6,8-11,13-14,20-26H2,1-3H3,(H,52,53)(H,54,57)(H,55,58,60)(H,56,59,61)
InChIKeyUQERYCWCBCTFDV-UHFFFAOYSA-N
MW867.06 g/mol
LogP6.82
Rot. Bonds14

About N-[4-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide

N-[4-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 123888056) has the molecular formula C47H60F2N10O4 and a molecular weight of 867.06 g/mol. Its IUPAC name is N-[4-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide
PubChem CID123888056
Molecular FormulaC47H60F2N10O4
Molecular Weight867.06 g/mol
Exact Mass866.48
IUPAC NameN-[4-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide
SMILESCC1(C)CC(CNc2cc(CC3(C)CC(CNc4ccnc(-c5cc(NC(=O)C6CCCNC6)ncc5F)c4)CCO3)nc(-c3cc(NC(=O)C4CCNC4)ncc3F)c2)CCO1
InChIInChI=1S/C47H60F2N10O4/c1-46(2)20-29(8-13-62-46)23-54-34-15-35(57-41(17-34)37-19-43(56-28-39(37)49)59-45(61)32-6-11-51-26-32)22-47(3)21-30(9-14-63-47)24-53-33-7-12-52-40(16-33)36-18-42(55-27-38(36)48)58-44(60)31-5-4-10-50-25-31/h7,12,15-19,27-32,50-51H,4-6,8-11,13-14,20-26H2,1-3H3,(H,52,53)(H,54,57)(H,55,58,60)(H,56,59,61)
InChIKeyUQERYCWCBCTFDV-UHFFFAOYSA-N
XLogP6.82
TPSA176.34 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500867.06
LogP ≤ 56.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze N-[4-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of N-[4-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide (CID 123888056) is N-[4-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[4-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for N-[4-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide is CC1(C)CC(CNc2cc(CC3(C)CC(CNc4ccnc(-c5cc(NC(=O)C6CCCNC6)ncc5F)c4)CCO3)nc(-c3cc(NC(=O)C4CCNC4)ncc3F)c2)CCO1.
What is the InChIKey of N-[4-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is UQERYCWCBCTFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60F2N10O4/c1-46(2)20-29(8-13-62-46)23-54-34-15-35(57-41(17-34)37-19-43(56-28-39(37)49)59-45(61)32-6-11-51-26-32)22-47(3)21-30(9-14-63-47)24-53-33-7-12-52-40(16-33)36-18-42(55-27-38(36)48)58-44(60)31-5-4-10-50-25-31/h7,12,15-19,27-32,50-51H,4-6,8-11,13-14,20-26H2,1-3H3,(H,52,53)(H,54,57)(H,55,58,60)(H,56,59,61).
What are the key properties of N-[4-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?
N-[4-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 867.06 g/mol, XLogP of 6.82, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 123888056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).