N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide

C28H30F3N5O4S — CID 70655396

IUPACN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4CCS(=O)(=O)CC4)cc3F)n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C28H30F3N5O4S/c1-15-13-36(14-21(32)27(15)37)24-4-7-33-12-23(24)35-28(38)22-3-2-18(29)26(34-22)25-19(30)10-17(11-20(25)31)16-5-8-41(39,40)9-6-16/h2-4,7,10-12,15-16,21,27,37H,5-6,8-9,13-14,32H2,1H3,(H,35,38)/t15-,21+,27+/m0/s1
InChIKeyQOLZEMSUPNGLPS-QVMXWXFESA-N
MW589.64 g/mol
LogP3.25
Rot. Bonds5

About N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide

N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 70655396) has the molecular formula C28H30F3N5O4S and a molecular weight of 589.64 g/mol. Its IUPAC name is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID70655396
Molecular FormulaC28H30F3N5O4S
Molecular Weight589.64 g/mol
Exact Mass589.20
IUPAC NameN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4CCS(=O)(=O)CC4)cc3F)n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C28H30F3N5O4S/c1-15-13-36(14-21(32)27(15)37)24-4-7-33-12-23(24)35-28(38)22-3-2-18(29)26(34-22)25-19(30)10-17(11-20(25)31)16-5-8-41(39,40)9-6-16/h2-4,7,10-12,15-16,21,27,37H,5-6,8-9,13-14,32H2,1H3,(H,35,38)/t15-,21+,27+/m0/s1
InChIKeyQOLZEMSUPNGLPS-QVMXWXFESA-N
XLogP3.25
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.64
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide (CID 70655396) is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide is C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4CCS(=O)(=O)CC4)cc3F)n2)C[C@@H](N)[C@@H]1O.
What is the InChIKey of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is QOLZEMSUPNGLPS-QVMXWXFESA-N. The full InChI is InChI=1S/C28H30F3N5O4S/c1-15-13-36(14-21(32)27(15)37)24-4-7-33-12-23(24)35-28(38)22-3-2-18(29)26(34-22)25-19(30)10-17(11-20(25)31)16-5-8-41(39,40)9-6-16/h2-4,7,10-12,15-16,21,27,37H,5-6,8-9,13-14,32H2,1H3,(H,35,38)/t15-,21+,27+/m0/s1.
What are the key properties of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 589.64 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70655396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).