N-[(7R)-4-[(3R,5S)-3-amino-2-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid

C26H29F3N5O7P — CID 175857897

IUPACN-[(7R)-4-[(3R,5S)-3-amino-2-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid
SMILESC[C@H]1C[C@@H](N)C(O)N(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CC[C@H]3O)C1.O=P(O)(O)O
InChIInChI=1S/C26H26F3N5O3.H3O4P/c1-12-9-17(30)26(37)34(11-12)24-13-5-8-20(35)22(13)31-10-19(24)33-25(36)18-7-6-16(29)23(32-18)21-14(27)3-2-4-15(21)28;1-5(2,3)4/h2-4,6-7,10,12,17,20,26,35,37H,5,8-9,11,30H2,1H3,(H,33,36);(H3,1,2,3,4)/t12-,17+,20+,26?;/m0./s1
InChIKeyVSWRGICFZDNXFT-NZTJZHKOSA-N
MW611.51 g/mol
LogP2.36
Rot. Bonds4

About N-[(7R)-4-[(3R,5S)-3-amino-2-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid

N-[(7R)-4-[(3R,5S)-3-amino-2-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid (PubChem CID 175857897) has the molecular formula C26H29F3N5O7P and a molecular weight of 611.51 g/mol. Its IUPAC name is N-[(7R)-4-[(3R,5S)-3-amino-2-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid.

Molecular Properties

Compound NameN-[(7R)-4-[(3R,5S)-3-amino-2-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid
PubChem CID175857897
Molecular FormulaC26H29F3N5O7P
Molecular Weight611.51 g/mol
Exact Mass611.18
IUPAC NameN-[(7R)-4-[(3R,5S)-3-amino-2-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid
SMILESC[C@H]1C[C@@H](N)C(O)N(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CC[C@H]3O)C1.O=P(O)(O)O
InChIInChI=1S/C26H26F3N5O3.H3O4P/c1-12-9-17(30)26(37)34(11-12)24-13-5-8-20(35)22(13)31-10-19(24)33-25(36)18-7-6-16(29)23(32-18)21-14(27)3-2-4-15(21)28;1-5(2,3)4/h2-4,6-7,10,12,17,20,26,35,37H,5,8-9,11,30H2,1H3,(H,33,36);(H3,1,2,3,4)/t12-,17+,20+,26?;/m0./s1
InChIKeyVSWRGICFZDNXFT-NZTJZHKOSA-N
XLogP2.36
TPSA202.36 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.51
LogP ≤ 52.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(7R)-4-[(3R,5S)-3-amino-2-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid?
The IUPAC name of N-[(7R)-4-[(3R,5S)-3-amino-2-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid (CID 175857897) is N-[(7R)-4-[(3R,5S)-3-amino-2-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid.
What is the SMILES notation for N-[(7R)-4-[(3R,5S)-3-amino-2-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid?
The canonical SMILES for N-[(7R)-4-[(3R,5S)-3-amino-2-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid is C[C@H]1C[C@@H](N)C(O)N(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CC[C@H]3O)C1.O=P(O)(O)O.
What is the InChIKey of N-[(7R)-4-[(3R,5S)-3-amino-2-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid?
The InChIKey is VSWRGICFZDNXFT-NZTJZHKOSA-N. The full InChI is InChI=1S/C26H26F3N5O3.H3O4P/c1-12-9-17(30)26(37)34(11-12)24-13-5-8-20(35)22(13)31-10-19(24)33-25(36)18-7-6-16(29)23(32-18)21-14(27)3-2-4-15(21)28;1-5(2,3)4/h2-4,6-7,10,12,17,20,26,35,37H,5,8-9,11,30H2,1H3,(H,33,36);(H3,1,2,3,4)/t12-,17+,20+,26?;/m0./s1.
What are the key properties of N-[(7R)-4-[(3R,5S)-3-amino-2-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid?
N-[(7R)-4-[(3R,5S)-3-amino-2-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid has a molecular weight of 611.51 g/mol, XLogP of 2.36, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-4-[(3R,5S)-3-amino-2-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid is sourced from PubChem (CID 175857897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).