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(3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol

C29H34F3N5O — CID 158913854

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2CCc2ccc(F)c(-c3c(F)cc(CN4CC[C@@H](O)C4)cc3F)n2)C1
InChIInChI=1S/C29H34F3N5O/c1-18-10-21(33)16-37(14-18)27-6-8-34-13-20(27)2-3-22-4-5-24(30)29(35-22)28-25(31)11-19(12-26(28)32)15-36-9-7-23(38)17-36/h4-6,8,11-13,18,21,23,38H,2-3,7,9-10,14-17,33H2,1H3/t18-,21+,23-/m1/s1
InChIKeyJGZGPUYUWBHPKR-RZFNWQHOSA-N
MW525.62 g/mol
LogP4.09
Rot. Bonds7

About (3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol

(3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol (PubChem CID 158913854) has the molecular formula C29H34F3N5O and a molecular weight of 525.62 g/mol. Its IUPAC name is (3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol
PubChem CID158913854
Molecular FormulaC29H34F3N5O
Molecular Weight525.62 g/mol
Exact Mass525.27
IUPAC Name(3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2CCc2ccc(F)c(-c3c(F)cc(CN4CC[C@@H](O)C4)cc3F)n2)C1
InChIInChI=1S/C29H34F3N5O/c1-18-10-21(33)16-37(14-18)27-6-8-34-13-20(27)2-3-22-4-5-24(30)29(35-22)28-25(31)11-19(12-26(28)32)15-36-9-7-23(38)17-36/h4-6,8,11-13,18,21,23,38H,2-3,7,9-10,14-17,33H2,1H3/t18-,21+,23-/m1/s1
InChIKeyJGZGPUYUWBHPKR-RZFNWQHOSA-N
XLogP4.09
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol (CID 158913854) is (3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol is C[C@@H]1C[C@H](N)CN(c2ccncc2CCc2ccc(F)c(-c3c(F)cc(CN4CC[C@@H](O)C4)cc3F)n2)C1.
What is the InChIKey of (3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol?
The InChIKey is JGZGPUYUWBHPKR-RZFNWQHOSA-N. The full InChI is InChI=1S/C29H34F3N5O/c1-18-10-21(33)16-37(14-18)27-6-8-34-13-20(27)2-3-22-4-5-24(30)29(35-22)28-25(31)11-19(12-26(28)32)15-36-9-7-23(38)17-36/h4-6,8,11-13,18,21,23,38H,2-3,7,9-10,14-17,33H2,1H3/t18-,21+,23-/m1/s1.
What are the key properties of (3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol?
(3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol has a molecular weight of 525.62 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 158913854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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