N-(5-chloro-2-pyridinyl)-2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]acetamide

C16H20ClN5O2 — CID 135090397

IUPACN-(5-chloro-2-pyridinyl)-2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]acetamide
SMILESCc1cc(C[C@@H]2CN(CC(=O)Nc3ccc(Cl)cn3)C[C@H]2O)n[nH]1
InChIInChI=1S/C16H20ClN5O2/c1-10-4-13(21-20-10)5-11-7-22(8-14(11)23)9-16(24)19-15-3-2-12(17)6-18-15/h2-4,6,11,14,23H,5,7-9H2,1H3,(H,20,21)(H,18,19,24)/t11-,14-/m1/s1
InChIKeyMPKMBYMGIAJDCI-BXUZGUMPSA-N
MW349.82 g/mol
LogP1.24
Rot. Bonds5

About N-(5-chloro-2-pyridinyl)-2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]acetamide

N-(5-chloro-2-pyridinyl)-2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]acetamide (PubChem CID 135090397) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]acetamide
PubChem CID135090397
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]acetamide
SMILESCc1cc(C[C@@H]2CN(CC(=O)Nc3ccc(Cl)cn3)C[C@H]2O)n[nH]1
InChIInChI=1S/C16H20ClN5O2/c1-10-4-13(21-20-10)5-11-7-22(8-14(11)23)9-16(24)19-15-3-2-12(17)6-18-15/h2-4,6,11,14,23H,5,7-9H2,1H3,(H,20,21)(H,18,19,24)/t11-,14-/m1/s1
InChIKeyMPKMBYMGIAJDCI-BXUZGUMPSA-N
XLogP1.24
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]acetamide (CID 135090397) is N-(5-chloro-2-pyridinyl)-2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]acetamide is Cc1cc(C[C@@H]2CN(CC(=O)Nc3ccc(Cl)cn3)C[C@H]2O)n[nH]1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]acetamide?
The InChIKey is MPKMBYMGIAJDCI-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-10-4-13(21-20-10)5-11-7-22(8-14(11)23)9-16(24)19-15-3-2-12(17)6-18-15/h2-4,6,11,14,23H,5,7-9H2,1H3,(H,20,21)(H,18,19,24)/t11-,14-/m1/s1.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]acetamide?
N-(5-chloro-2-pyridinyl)-2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]acetamide has a molecular weight of 349.82 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 135090397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).