N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide

C26H31N5O3 — CID 91668793

IUPACN-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cnn(C)c1)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1
InChIInChI=1S/C26H31N5O3/c1-18(29-26(32)21-14-28-30(2)15-21)20-5-7-23(8-6-20)34-24-10-12-31(16-24)22-9-11-27-25(13-22)33-17-19-3-4-19/h5-9,11,13-15,18-19,24H,3-4,10,12,16-17H2,1-2H3,(H,29,32)/t18-,24?/m0/s1
InChIKeyMYHAZWCMFYISBE-VEXWJQHLSA-N
MW461.57 g/mol
LogP3.75
Rot. Bonds9

About N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide

N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 91668793) 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]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide
PubChem CID91668793
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]-1-methylpyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cnn(C)c1)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1
InChIInChI=1S/C26H31N5O3/c1-18(29-26(32)21-14-28-30(2)15-21)20-5-7-23(8-6-20)34-24-10-12-31(16-24)22-9-11-27-25(13-22)33-17-19-3-4-19/h5-9,11,13-15,18-19,24H,3-4,10,12,16-17H2,1-2H3,(H,29,32)/t18-,24?/m0/s1
InChIKeyMYHAZWCMFYISBE-VEXWJQHLSA-N
XLogP3.75
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
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US11098060, Example 15
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N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
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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]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide (CID 91668793) is N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide is C[C@H](NC(=O)c1cnn(C)c1)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]-1-methylpyrazole-4-carboxamide?
The InChIKey is MYHAZWCMFYISBE-VEXWJQHLSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-18(29-26(32)21-14-28-30(2)15-21)20-5-7-23(8-6-20)34-24-10-12-31(16-24)22-9-11-27-25(13-22)33-17-19-3-4-19/h5-9,11,13-15,18-19,24H,3-4,10,12,16-17H2,1-2H3,(H,29,32)/t18-,24?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide?
N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 91668793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).