(2S,4S)-4-[4-(cyclopropanecarbonylamino)pyrazol-1-yl]-N-(4-fluorophenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide

C20H24FN5O3 — CID 146118972

IUPAC(2S,4S)-4-[4-(cyclopropanecarbonylamino)pyrazol-1-yl]-N-(4-fluorophenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide
SMILESCOC[C@@H]1C[C@H](n2cc(NC(=O)C3CC3)cn2)CN1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H24FN5O3/c1-29-12-18-8-17(26-10-16(9-22-26)23-19(27)13-2-3-13)11-25(18)20(28)24-15-6-4-14(21)5-7-15/h4-7,9-10,13,17-18H,2-3,8,11-12H2,1H3,(H,23,27)(H,24,28)/t17-,18-/m0/s1
InChIKeyITCCHZWYHUYSCB-ROUUACIJSA-N
MW401.44 g/mol
LogP2.86
Rot. Bonds6

About (2S,4S)-4-[4-(cyclopropanecarbonylamino)pyrazol-1-yl]-N-(4-fluorophenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide

(2S,4S)-4-[4-(cyclopropanecarbonylamino)pyrazol-1-yl]-N-(4-fluorophenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide (PubChem CID 146118972) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is (2S,4S)-4-[4-(cyclopropanecarbonylamino)pyrazol-1-yl]-N-(4-fluorophenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[4-(cyclopropanecarbonylamino)pyrazol-1-yl]-N-(4-fluorophenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide
PubChem CID146118972
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Name(2S,4S)-4-[4-(cyclopropanecarbonylamino)pyrazol-1-yl]-N-(4-fluorophenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide
SMILESCOC[C@@H]1C[C@H](n2cc(NC(=O)C3CC3)cn2)CN1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H24FN5O3/c1-29-12-18-8-17(26-10-16(9-22-26)23-19(27)13-2-3-13)11-25(18)20(28)24-15-6-4-14(21)5-7-15/h4-7,9-10,13,17-18H,2-3,8,11-12H2,1H3,(H,23,27)(H,24,28)/t17-,18-/m0/s1
InChIKeyITCCHZWYHUYSCB-ROUUACIJSA-N
XLogP2.86
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-(cyclopropanecarbonylamino)pyrazol-1-yl]-N-(4-fluorophenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-4-[4-(cyclopropanecarbonylamino)pyrazol-1-yl]-N-(4-fluorophenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide (CID 146118972) is (2S,4S)-4-[4-(cyclopropanecarbonylamino)pyrazol-1-yl]-N-(4-fluorophenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-4-[4-(cyclopropanecarbonylamino)pyrazol-1-yl]-N-(4-fluorophenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-4-[4-(cyclopropanecarbonylamino)pyrazol-1-yl]-N-(4-fluorophenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide is COC[C@@H]1C[C@H](n2cc(NC(=O)C3CC3)cn2)CN1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (2S,4S)-4-[4-(cyclopropanecarbonylamino)pyrazol-1-yl]-N-(4-fluorophenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is ITCCHZWYHUYSCB-ROUUACIJSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-29-12-18-8-17(26-10-16(9-22-26)23-19(27)13-2-3-13)11-25(18)20(28)24-15-6-4-14(21)5-7-15/h4-7,9-10,13,17-18H,2-3,8,11-12H2,1H3,(H,23,27)(H,24,28)/t17-,18-/m0/s1.
What are the key properties of (2S,4S)-4-[4-(cyclopropanecarbonylamino)pyrazol-1-yl]-N-(4-fluorophenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide?
(2S,4S)-4-[4-(cyclopropanecarbonylamino)pyrazol-1-yl]-N-(4-fluorophenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 401.44 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-(cyclopropanecarbonylamino)pyrazol-1-yl]-N-(4-fluorophenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 146118972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).