(2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide

C29H32ClFN6O3 — CID 167135966

IUPAC(2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESNC(CCC1CC1)(C1=NC=CC=CC1)c1ccc(F)c(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C29H32ClFN6O3/c30-20-8-10-26(34-16-20)36-28(40)37-17-21(38)15-24(37)27(39)35-23-14-19(7-9-22(23)31)29(32,12-11-18-5-6-18)25-4-2-1-3-13-33-25/h1-3,7-10,13-14,16,18,21,24,38H,4-6,11-12,15,17,32H2,(H,35,39)(H,34,36,40)/t21-,24-,29?/m1/s1
InChIKeyATCPNHFLIJAEKK-ZORXERLGSA-N
MW567.07 g/mol
LogP4.74
Rot. Bonds8

About (2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide

(2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide (PubChem CID 167135966) has the molecular formula C29H32ClFN6O3 and a molecular weight of 567.07 g/mol. Its IUPAC name is (2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
PubChem CID167135966
Molecular FormulaC29H32ClFN6O3
Molecular Weight567.07 g/mol
Exact Mass566.22
IUPAC Name(2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESNC(CCC1CC1)(C1=NC=CC=CC1)c1ccc(F)c(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C29H32ClFN6O3/c30-20-8-10-26(34-16-20)36-28(40)37-17-21(38)15-24(37)27(39)35-23-14-19(7-9-22(23)31)29(32,12-11-18-5-6-18)25-4-2-1-3-13-33-25/h1-3,7-10,13-14,16,18,21,24,38H,4-6,11-12,15,17,32H2,(H,35,39)(H,34,36,40)/t21-,24-,29?/m1/s1
InChIKeyATCPNHFLIJAEKK-ZORXERLGSA-N
XLogP4.74
TPSA132.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.07
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide (CID 167135966) is (2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide is NC(CCC1CC1)(C1=NC=CC=CC1)c1ccc(F)c(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cn2)c1.
What is the InChIKey of (2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
The InChIKey is ATCPNHFLIJAEKK-ZORXERLGSA-N. The full InChI is InChI=1S/C29H32ClFN6O3/c30-20-8-10-26(34-16-20)36-28(40)37-17-21(38)15-24(37)27(39)35-23-14-19(7-9-22(23)31)29(32,12-11-18-5-6-18)25-4-2-1-3-13-33-25/h1-3,7-10,13-14,16,18,21,24,38H,4-6,11-12,15,17,32H2,(H,35,39)(H,34,36,40)/t21-,24-,29?/m1/s1.
What are the key properties of (2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
(2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide has a molecular weight of 567.07 g/mol, XLogP of 4.74, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 167135966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).