N-[(3S,4R)-1-(2,3-difluorobenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-methyloxolane-3-carboxamide

C21H24F2N4O3 — CID 167821835

IUPACN-[(3S,4R)-1-(2,3-difluorobenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-methyloxolane-3-carboxamide
SMILESCn1cc([C@@H]2CN(C(=O)c3cccc(F)c3F)C[C@H]2NC(=O)C2(C)CCOC2)cn1
InChIInChI=1S/C21H24F2N4O3/c1-21(6-7-30-12-21)20(29)25-17-11-27(10-15(17)13-8-24-26(2)9-13)19(28)14-4-3-5-16(22)18(14)23/h3-5,8-9,15,17H,6-7,10-12H2,1-2H3,(H,25,29)/t15-,17+,21?/m0/s1
InChIKeyPIVAJNSFCMMRST-ONDKPXHOSA-N
MW418.44 g/mol
LogP1.85
Rot. Bonds4

About N-[(3S,4R)-1-(2,3-difluorobenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-methyloxolane-3-carboxamide

N-[(3S,4R)-1-(2,3-difluorobenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-methyloxolane-3-carboxamide (PubChem CID 167821835) has the molecular formula C21H24F2N4O3 and a molecular weight of 418.44 g/mol. Its IUPAC name is N-[(3S,4R)-1-(2,3-difluorobenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(2,3-difluorobenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-methyloxolane-3-carboxamide
PubChem CID167821835
Molecular FormulaC21H24F2N4O3
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC NameN-[(3S,4R)-1-(2,3-difluorobenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-methyloxolane-3-carboxamide
SMILESCn1cc([C@@H]2CN(C(=O)c3cccc(F)c3F)C[C@H]2NC(=O)C2(C)CCOC2)cn1
InChIInChI=1S/C21H24F2N4O3/c1-21(6-7-30-12-21)20(29)25-17-11-27(10-15(17)13-8-24-26(2)9-13)19(28)14-4-3-5-16(22)18(14)23/h3-5,8-9,15,17H,6-7,10-12H2,1-2H3,(H,25,29)/t15-,17+,21?/m0/s1
InChIKeyPIVAJNSFCMMRST-ONDKPXHOSA-N
XLogP1.85
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(2,3-difluorobenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-methyloxolane-3-carboxamide?
The IUPAC name of N-[(3S,4R)-1-(2,3-difluorobenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-methyloxolane-3-carboxamide (CID 167821835) is N-[(3S,4R)-1-(2,3-difluorobenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-methyloxolane-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-(2,3-difluorobenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-methyloxolane-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-(2,3-difluorobenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-methyloxolane-3-carboxamide is Cn1cc([C@@H]2CN(C(=O)c3cccc(F)c3F)C[C@H]2NC(=O)C2(C)CCOC2)cn1.
What is the InChIKey of N-[(3S,4R)-1-(2,3-difluorobenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-methyloxolane-3-carboxamide?
The InChIKey is PIVAJNSFCMMRST-ONDKPXHOSA-N. The full InChI is InChI=1S/C21H24F2N4O3/c1-21(6-7-30-12-21)20(29)25-17-11-27(10-15(17)13-8-24-26(2)9-13)19(28)14-4-3-5-16(22)18(14)23/h3-5,8-9,15,17H,6-7,10-12H2,1-2H3,(H,25,29)/t15-,17+,21?/m0/s1.
What are the key properties of N-[(3S,4R)-1-(2,3-difluorobenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-methyloxolane-3-carboxamide?
N-[(3S,4R)-1-(2,3-difluorobenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-methyloxolane-3-carboxamide has a molecular weight of 418.44 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(2,3-difluorobenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-methyloxolane-3-carboxamide is sourced from PubChem (CID 167821835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).