(3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol

C28H37F2N3O2 — CID 158137194

IUPAC(3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol
SMILESC=C(O)[C@H](c1ccccc1C(C)(F)F)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H37F2N3O2/c1-20(34)26(24-11-5-6-12-25(24)28(2,29)30)33-17-15-23(19-33)35-18-7-3-4-10-22-14-13-21-9-8-16-31-27(21)32-22/h5-6,11-14,23,26,34H,1,3-4,7-10,15-19H2,2H3,(H,31,32)/t23-,26-/m1/s1
InChIKeyFNAZVRKRKVMPBS-ZEQKJWHPSA-N
MW485.62 g/mol
LogP6.17
Rot. Bonds11

About (3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol

(3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol (PubChem CID 158137194) has the molecular formula C28H37F2N3O2 and a molecular weight of 485.62 g/mol. Its IUPAC name is (3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol.

Molecular Properties

Compound Name(3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol
PubChem CID158137194
Molecular FormulaC28H37F2N3O2
Molecular Weight485.62 g/mol
Exact Mass485.29
IUPAC Name(3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol
SMILESC=C(O)[C@H](c1ccccc1C(C)(F)F)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H37F2N3O2/c1-20(34)26(24-11-5-6-12-25(24)28(2,29)30)33-17-15-23(19-33)35-18-7-3-4-10-22-14-13-21-9-8-16-31-27(21)32-22/h5-6,11-14,23,26,34H,1,3-4,7-10,15-19H2,2H3,(H,31,32)/t23-,26-/m1/s1
InChIKeyFNAZVRKRKVMPBS-ZEQKJWHPSA-N
XLogP6.17
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol?
The IUPAC name of (3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol (CID 158137194) is (3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol.
What is the SMILES notation for (3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol?
The canonical SMILES for (3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol is C=C(O)[C@H](c1ccccc1C(C)(F)F)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of (3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol?
The InChIKey is FNAZVRKRKVMPBS-ZEQKJWHPSA-N. The full InChI is InChI=1S/C28H37F2N3O2/c1-20(34)26(24-11-5-6-12-25(24)28(2,29)30)33-17-15-23(19-33)35-18-7-3-4-10-22-14-13-21-9-8-16-31-27(21)32-22/h5-6,11-14,23,26,34H,1,3-4,7-10,15-19H2,2H3,(H,31,32)/t23-,26-/m1/s1.
What are the key properties of (3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol?
(3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol has a molecular weight of 485.62 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol is sourced from PubChem (CID 158137194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).