N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide

C26H31N5O3 — CID 91668799

IUPACN-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1
InChIInChI=1S/C26H31N5O3/c1-17(29-26(32)24-14-28-30-18(24)2)20-5-7-22(8-6-20)34-23-10-12-31(15-23)21-9-11-27-25(13-21)33-16-19-3-4-19/h5-9,11,13-14,17,19,23H,3-4,10,12,15-16H2,1-2H3,(H,28,30)(H,29,32)/t17-,23?/m0/s1
InChIKeyWBLOVXUBZVXKDZ-NVHKAFQKSA-N
MW461.57 g/mol
LogP4.05
Rot. Bonds9

About N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide

N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 91668799) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID91668799
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1
InChIInChI=1S/C26H31N5O3/c1-17(29-26(32)24-14-28-30-18(24)2)20-5-7-22(8-6-20)34-23-10-12-31(15-23)21-9-11-27-25(13-21)33-16-19-3-4-19/h5-9,11,13-14,17,19,23H,3-4,10,12,15-16H2,1-2H3,(H,28,30)(H,29,32)/t17-,23?/m0/s1
InChIKeyWBLOVXUBZVXKDZ-NVHKAFQKSA-N
XLogP4.05
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide (CID 91668799) is N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is WBLOVXUBZVXKDZ-NVHKAFQKSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-17(29-26(32)24-14-28-30-18(24)2)20-5-7-22(8-6-20)34-23-10-12-31(15-23)21-9-11-27-25(13-21)33-16-19-3-4-19/h5-9,11,13-14,17,19,23H,3-4,10,12,15-16H2,1-2H3,(H,28,30)(H,29,32)/t17-,23?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide?
N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 91668799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).