[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone

C18H25N5O2 — CID 100666984

IUPAC[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
SMILESCC(C)Nc1ncccc1C(=O)N1C[C@@H](CO)[C@H](c2cnn(C)c2)C1
InChIInChI=1S/C18H25N5O2/c1-12(2)21-17-15(5-4-6-19-17)18(25)23-9-14(11-24)16(10-23)13-7-20-22(3)8-13/h4-8,12,14,16,24H,9-11H2,1-3H3,(H,19,21)/t14-,16-/m0/s1
InChIKeyGAMPZGDXUSXCCK-HOCLYGCPSA-N
MW343.43 g/mol
LogP1.48
Rot. Bonds5

About [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone

[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone (PubChem CID 100666984) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
PubChem CID100666984
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
SMILESCC(C)Nc1ncccc1C(=O)N1C[C@@H](CO)[C@H](c2cnn(C)c2)C1
InChIInChI=1S/C18H25N5O2/c1-12(2)21-17-15(5-4-6-19-17)18(25)23-9-14(11-24)16(10-23)13-7-20-22(3)8-13/h4-8,12,14,16,24H,9-11H2,1-3H3,(H,19,21)/t14-,16-/m0/s1
InChIKeyGAMPZGDXUSXCCK-HOCLYGCPSA-N
XLogP1.48
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone?
The IUPAC name of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone (CID 100666984) is [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone?
The canonical SMILES for [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone is CC(C)Nc1ncccc1C(=O)N1C[C@@H](CO)[C@H](c2cnn(C)c2)C1.
What is the InChIKey of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone?
The InChIKey is GAMPZGDXUSXCCK-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-12(2)21-17-15(5-4-6-19-17)18(25)23-9-14(11-24)16(10-23)13-7-20-22(3)8-13/h4-8,12,14,16,24H,9-11H2,1-3H3,(H,19,21)/t14-,16-/m0/s1.
What are the key properties of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone?
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone has a molecular weight of 343.43 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 100666984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).