N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-3-carboxamide

C23H30ClN5O2 — CID 67221380

IUPACN-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-3-carboxamide
SMILESC[C@@H]1CC(CNc2cccc(-c3cc(NC(=O)C4CCNC4)ncc3Cl)n2)C[C@H](C)O1
InChIInChI=1S/C23H30ClN5O2/c1-14-8-16(9-15(2)31-14)11-26-21-5-3-4-20(28-21)18-10-22(27-13-19(18)24)29-23(30)17-6-7-25-12-17/h3-5,10,13-17,25H,6-9,11-12H2,1-2H3,(H,26,28)(H,27,29,30)/t14-,15+,16?,17?
InChIKeyMWFLIUMPSPQUSC-RYTJFDOTSA-N
MW443.98 g/mol
LogP3.96
Rot. Bonds6

About N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-3-carboxamide

N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 67221380) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-3-carboxamide
PubChem CID67221380
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC NameN-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-3-carboxamide
SMILESC[C@@H]1CC(CNc2cccc(-c3cc(NC(=O)C4CCNC4)ncc3Cl)n2)C[C@H](C)O1
InChIInChI=1S/C23H30ClN5O2/c1-14-8-16(9-15(2)31-14)11-26-21-5-3-4-20(28-21)18-10-22(27-13-19(18)24)29-23(30)17-6-7-25-12-17/h3-5,10,13-17,25H,6-9,11-12H2,1-2H3,(H,26,28)(H,27,29,30)/t14-,15+,16?,17?
InChIKeyMWFLIUMPSPQUSC-RYTJFDOTSA-N
XLogP3.96
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-3-carboxamide (CID 67221380) is N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-3-carboxamide is C[C@@H]1CC(CNc2cccc(-c3cc(NC(=O)C4CCNC4)ncc3Cl)n2)C[C@H](C)O1.
What is the InChIKey of N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-3-carboxamide?
The InChIKey is MWFLIUMPSPQUSC-RYTJFDOTSA-N. The full InChI is InChI=1S/C23H30ClN5O2/c1-14-8-16(9-15(2)31-14)11-26-21-5-3-4-20(28-21)18-10-22(27-13-19(18)24)29-23(30)17-6-7-25-12-17/h3-5,10,13-17,25H,6-9,11-12H2,1-2H3,(H,26,28)(H,27,29,30)/t14-,15+,16?,17?.
What are the key properties of N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-3-carboxamide?
N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 443.98 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 67221380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).