3-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C26H26ClF2N7O3 — CID 168927904

IUPAC3-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3c(Cl)ccc4c3cnn4C3CC3(F)F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C26H26ClF2N7O3/c1-4-22(37)34-12-14(9-15(34)13-39-3)35-25(31-2)23(24(30)38)19(33-35)7-5-16-17-11-32-36(21-10-26(21,28)29)20(17)8-6-18(16)27/h4,6,8,11,14-15,21,31H,1,9-10,12-13H2,2-3H3,(H2,30,38)/t14-,15+,21?/m0/s1
InChIKeyUKUOJQOAPRMEAS-ZOMUKPOZSA-N
MW557.99 g/mol
LogP2.98
Rot. Bonds7

About 3-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 168927904) has the molecular formula C26H26ClF2N7O3 and a molecular weight of 557.99 g/mol. Its IUPAC name is 3-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID168927904
Molecular FormulaC26H26ClF2N7O3
Molecular Weight557.99 g/mol
Exact Mass557.18
IUPAC Name3-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3c(Cl)ccc4c3cnn4C3CC3(F)F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C26H26ClF2N7O3/c1-4-22(37)34-12-14(9-15(34)13-39-3)35-25(31-2)23(24(30)38)19(33-35)7-5-16-17-11-32-36(21-10-26(21,28)29)20(17)8-6-18(16)27/h4,6,8,11,14-15,21,31H,1,9-10,12-13H2,2-3H3,(H2,30,38)/t14-,15+,21?/m0/s1
InChIKeyUKUOJQOAPRMEAS-ZOMUKPOZSA-N
XLogP2.98
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.99
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 168927904) is 3-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3c(Cl)ccc4c3cnn4C3CC3(F)F)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of 3-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is UKUOJQOAPRMEAS-ZOMUKPOZSA-N. The full InChI is InChI=1S/C26H26ClF2N7O3/c1-4-22(37)34-12-14(9-15(34)13-39-3)35-25(31-2)23(24(30)38)19(33-35)7-5-16-17-11-32-36(21-10-26(21,28)29)20(17)8-6-18(16)27/h4,6,8,11,14-15,21,31H,1,9-10,12-13H2,2-3H3,(H2,30,38)/t14-,15+,21?/m0/s1.
What are the key properties of 3-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 557.99 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-chloro-1-(2,2-difluorocyclopropyl)indazol-4-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 168927904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).