4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[[(3R,4S)-3-fluoropiperidin-4-yl]methyl]-3-methoxybenzamide

C33H33F2N5O4 — CID 139538356

IUPAC4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[[(3R,4S)-3-fluoropiperidin-4-yl]methyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@H]2CCNC[C@@H]2F)ccc1-c1cc2nccc(-c3cc(F)c(NC4CCOCC4)c(C#N)c3)c2o1
InChIInChI=1S/C33H33F2N5O4/c1-42-29-14-19(33(41)39-17-20-4-8-37-18-27(20)35)2-3-25(29)30-15-28-32(44-30)24(5-9-38-28)21-12-22(16-36)31(26(34)13-21)40-23-6-10-43-11-7-23/h2-3,5,9,12-15,20,23,27,37,40H,4,6-8,10-11,17-18H2,1H3,(H,39,41)/t20-,27-/m0/s1
InChIKeyUZVORTHUQQNELA-DCFHFQCYSA-N
MW601.65 g/mol
LogP5.45
Rot. Bonds8

About 4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[[(3R,4S)-3-fluoropiperidin-4-yl]methyl]-3-methoxybenzamide

4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[[(3R,4S)-3-fluoropiperidin-4-yl]methyl]-3-methoxybenzamide (PubChem CID 139538356) has the molecular formula C33H33F2N5O4 and a molecular weight of 601.65 g/mol. Its IUPAC name is 4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[[(3R,4S)-3-fluoropiperidin-4-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[[(3R,4S)-3-fluoropiperidin-4-yl]methyl]-3-methoxybenzamide
PubChem CID139538356
Molecular FormulaC33H33F2N5O4
Molecular Weight601.65 g/mol
Exact Mass601.25
IUPAC Name4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[[(3R,4S)-3-fluoropiperidin-4-yl]methyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@H]2CCNC[C@@H]2F)ccc1-c1cc2nccc(-c3cc(F)c(NC4CCOCC4)c(C#N)c3)c2o1
InChIInChI=1S/C33H33F2N5O4/c1-42-29-14-19(33(41)39-17-20-4-8-37-18-27(20)35)2-3-25(29)30-15-28-32(44-30)24(5-9-38-28)21-12-22(16-36)31(26(34)13-21)40-23-6-10-43-11-7-23/h2-3,5,9,12-15,20,23,27,37,40H,4,6-8,10-11,17-18H2,1H3,(H,39,41)/t20-,27-/m0/s1
InChIKeyUZVORTHUQQNELA-DCFHFQCYSA-N
XLogP5.45
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[[(3R,4S)-3-fluoropiperidin-4-yl]methyl]-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[[(3R,4S)-3-fluoropiperidin-4-yl]methyl]-3-methoxybenzamide?
The IUPAC name of 4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[[(3R,4S)-3-fluoropiperidin-4-yl]methyl]-3-methoxybenzamide (CID 139538356) is 4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[[(3R,4S)-3-fluoropiperidin-4-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for 4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[[(3R,4S)-3-fluoropiperidin-4-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for 4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[[(3R,4S)-3-fluoropiperidin-4-yl]methyl]-3-methoxybenzamide is COc1cc(C(=O)NC[C@@H]2CCNC[C@@H]2F)ccc1-c1cc2nccc(-c3cc(F)c(NC4CCOCC4)c(C#N)c3)c2o1.
What is the InChIKey of 4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[[(3R,4S)-3-fluoropiperidin-4-yl]methyl]-3-methoxybenzamide?
The InChIKey is UZVORTHUQQNELA-DCFHFQCYSA-N. The full InChI is InChI=1S/C33H33F2N5O4/c1-42-29-14-19(33(41)39-17-20-4-8-37-18-27(20)35)2-3-25(29)30-15-28-32(44-30)24(5-9-38-28)21-12-22(16-36)31(26(34)13-21)40-23-6-10-43-11-7-23/h2-3,5,9,12-15,20,23,27,37,40H,4,6-8,10-11,17-18H2,1H3,(H,39,41)/t20-,27-/m0/s1.
What are the key properties of 4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[[(3R,4S)-3-fluoropiperidin-4-yl]methyl]-3-methoxybenzamide?
4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[[(3R,4S)-3-fluoropiperidin-4-yl]methyl]-3-methoxybenzamide has a molecular weight of 601.65 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[[(3R,4S)-3-fluoropiperidin-4-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 139538356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).