[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid

C29H31F3N6O5 — CID 118060928

IUPAC[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC4CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1NC(=O)O
InChIInChI=1S/C29H31F3N6O5/c1-15-13-38(14-21(33)26(15)37-29(40)41)24-4-7-34-12-23(24)36-28(39)22-3-2-18(30)27(35-22)25-19(31)10-17(11-20(25)32)43-16-5-8-42-9-6-16/h2-4,7,10-12,15-16,21,26,37H,5-6,8-9,13-14,33H2,1H3,(H,36,39)(H,40,41)/t15-,21+,26-/m0/s1
InChIKeyRWVVZOANOLVYQZ-YIHKWUSESA-N
MW600.60 g/mol
LogP3.79
Rot. Bonds7

About [(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid

[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid (PubChem CID 118060928) has the molecular formula C29H31F3N6O5 and a molecular weight of 600.60 g/mol. Its IUPAC name is [(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid
PubChem CID118060928
Molecular FormulaC29H31F3N6O5
Molecular Weight600.60 g/mol
Exact Mass600.23
IUPAC Name[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC4CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1NC(=O)O
InChIInChI=1S/C29H31F3N6O5/c1-15-13-38(14-21(33)26(15)37-29(40)41)24-4-7-34-12-23(24)36-28(39)22-3-2-18(30)27(35-22)25-19(31)10-17(11-20(25)32)43-16-5-8-42-9-6-16/h2-4,7,10-12,15-16,21,26,37H,5-6,8-9,13-14,33H2,1H3,(H,36,39)(H,40,41)/t15-,21+,26-/m0/s1
InChIKeyRWVVZOANOLVYQZ-YIHKWUSESA-N
XLogP3.79
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.60
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid?
The IUPAC name of [(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid (CID 118060928) is [(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid.
What is the SMILES notation for [(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid?
The canonical SMILES for [(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid is C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC4CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1NC(=O)O.
What is the InChIKey of [(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid?
The InChIKey is RWVVZOANOLVYQZ-YIHKWUSESA-N. The full InChI is InChI=1S/C29H31F3N6O5/c1-15-13-38(14-21(33)26(15)37-29(40)41)24-4-7-34-12-23(24)36-28(39)22-3-2-18(30)27(35-22)25-19(31)10-17(11-20(25)32)43-16-5-8-42-9-6-16/h2-4,7,10-12,15-16,21,26,37H,5-6,8-9,13-14,33H2,1H3,(H,36,39)(H,40,41)/t15-,21+,26-/m0/s1.
What are the key properties of [(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid?
[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid has a molecular weight of 600.60 g/mol, XLogP of 3.79, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 118060928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).