(1R,3R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C25H26ClF2N3O3 — CID 138466310

IUPAC(1R,3R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1cc(C(=O)N2[C@@H](C(=O)NC(c3cc(F)c(Cl)cc3F)C3CC3)C[C@H]3C[C@H]32)c(C(C)O)cn1
InChIInChI=1S/C25H26ClF2N3O3/c1-11-5-15(17(10-29-11)12(2)32)25(34)31-21-6-14(21)7-22(31)24(33)30-23(13-3-4-13)16-8-20(28)18(26)9-19(16)27/h5,8-10,12-14,21-23,32H,3-4,6-7H2,1-2H3,(H,30,33)/t12?,14-,21-,22-,23?/m1/s1
InChIKeySKUDFYVSUHPYSD-ZRXVLFJFSA-N
MW489.95 g/mol
LogP4.25
Rot. Bonds6

About (1R,3R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 138466310) has the molecular formula C25H26ClF2N3O3 and a molecular weight of 489.95 g/mol. Its IUPAC name is (1R,3R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID138466310
Molecular FormulaC25H26ClF2N3O3
Molecular Weight489.95 g/mol
Exact Mass489.16
IUPAC Name(1R,3R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1cc(C(=O)N2[C@@H](C(=O)NC(c3cc(F)c(Cl)cc3F)C3CC3)C[C@H]3C[C@H]32)c(C(C)O)cn1
InChIInChI=1S/C25H26ClF2N3O3/c1-11-5-15(17(10-29-11)12(2)32)25(34)31-21-6-14(21)7-22(31)24(33)30-23(13-3-4-13)16-8-20(28)18(26)9-19(16)27/h5,8-10,12-14,21-23,32H,3-4,6-7H2,1-2H3,(H,30,33)/t12?,14-,21-,22-,23?/m1/s1
InChIKeySKUDFYVSUHPYSD-ZRXVLFJFSA-N
XLogP4.25
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.95
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (1R,3R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 138466310) is (1R,3R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1cc(C(=O)N2[C@@H](C(=O)NC(c3cc(F)c(Cl)cc3F)C3CC3)C[C@H]3C[C@H]32)c(C(C)O)cn1.
What is the InChIKey of (1R,3R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is SKUDFYVSUHPYSD-ZRXVLFJFSA-N. The full InChI is InChI=1S/C25H26ClF2N3O3/c1-11-5-15(17(10-29-11)12(2)32)25(34)31-21-6-14(21)7-22(31)24(33)30-23(13-3-4-13)16-8-20(28)18(26)9-19(16)27/h5,8-10,12-14,21-23,32H,3-4,6-7H2,1-2H3,(H,30,33)/t12?,14-,21-,22-,23?/m1/s1.
What are the key properties of (1R,3R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 489.95 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 138466310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).