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

C29H31F3N6O5 — CID 118060786

IUPAC[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)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(C4(O)CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1NC(=O)O
InChIInChI=1S/C29H31F3N6O5/c1-15-13-38(14-20(33)25(15)37-28(40)41)23-4-7-34-12-22(23)36-27(39)21-3-2-17(30)26(35-21)24-18(31)10-16(11-19(24)32)29(42)5-8-43-9-6-29/h2-4,7,10-12,15,20,25,37,42H,5-6,8-9,13-14,33H2,1H3,(H,36,39)(H,40,41)/t15-,20+,25-/m0/s1
InChIKeyXMSNPXRUMNBCKV-HPIXUHPUSA-N
MW600.60 g/mol
LogP3.23
Rot. Bonds6

About [(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)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-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid (PubChem CID 118060786) 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-(4-hydroxyoxan-4-yl)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-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid
PubChem CID118060786
Molecular FormulaC29H31F3N6O5
Molecular Weight600.60 g/mol
Exact Mass600.23
IUPAC Name[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)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(C4(O)CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1NC(=O)O
InChIInChI=1S/C29H31F3N6O5/c1-15-13-38(14-20(33)25(15)37-28(40)41)23-4-7-34-12-22(23)36-27(39)21-3-2-17(30)26(35-21)24-18(31)10-16(11-19(24)32)29(42)5-8-43-9-6-29/h2-4,7,10-12,15,20,25,37,42H,5-6,8-9,13-14,33H2,1H3,(H,36,39)(H,40,41)/t15-,20+,25-/m0/s1
InChIKeyXMSNPXRUMNBCKV-HPIXUHPUSA-N
XLogP3.23
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.60
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)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-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid (CID 118060786) is [(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)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-(4-hydroxyoxan-4-yl)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-(4-hydroxyoxan-4-yl)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(C4(O)CCOCC4)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-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid?
The InChIKey is XMSNPXRUMNBCKV-HPIXUHPUSA-N. The full InChI is InChI=1S/C29H31F3N6O5/c1-15-13-38(14-20(33)25(15)37-28(40)41)23-4-7-34-12-22(23)36-27(39)21-3-2-17(30)26(35-21)24-18(31)10-16(11-19(24)32)29(42)5-8-43-9-6-29/h2-4,7,10-12,15,20,25,37,42H,5-6,8-9,13-14,33H2,1H3,(H,36,39)(H,40,41)/t15-,20+,25-/m0/s1.
What are the key properties of [(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)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-(4-hydroxyoxan-4-yl)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 3.23, 6 rotatable bonds, 5 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-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 118060786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).