N-[2-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]amino]-3-fluoro-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide

C32H34Cl2FN7O3 — CID 163322307

IUPACN-[2-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]amino]-3-fluoro-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCC(N3CCOCC3)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIInChI=1S/C32H34Cl2FN7O3/c1-3-29(43)37-28-15-21(41-8-6-20(7-9-41)42-10-12-44-13-11-42)14-26(35)31(28)38-32-23-16-22(4-5-27(23)39-40-32)45-19(2)30-24(33)17-36-18-25(30)34/h3-5,14-20H,1,6-13H2,2H3,(H,37,43)(H2,38,39,40)/t19-/m1/s1
InChIKeyNSQXUXMIWSHGRV-LJQANCHMSA-N
MW654.57 g/mol
LogP6.71
Rot. Bonds9

About N-[2-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]amino]-3-fluoro-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide

N-[2-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]amino]-3-fluoro-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide (PubChem CID 163322307) has the molecular formula C32H34Cl2FN7O3 and a molecular weight of 654.57 g/mol. Its IUPAC name is N-[2-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]amino]-3-fluoro-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]amino]-3-fluoro-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
PubChem CID163322307
Molecular FormulaC32H34Cl2FN7O3
Molecular Weight654.57 g/mol
Exact Mass653.21
IUPAC NameN-[2-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]amino]-3-fluoro-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCC(N3CCOCC3)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIInChI=1S/C32H34Cl2FN7O3/c1-3-29(43)37-28-15-21(41-8-6-20(7-9-41)42-10-12-44-13-11-42)14-26(35)31(28)38-32-23-16-22(4-5-27(23)39-40-32)45-19(2)30-24(33)17-36-18-25(30)34/h3-5,14-20H,1,6-13H2,2H3,(H,37,43)(H2,38,39,40)/t19-/m1/s1
InChIKeyNSQXUXMIWSHGRV-LJQANCHMSA-N
XLogP6.71
TPSA107.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.57
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]amino]-3-fluoro-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]amino]-3-fluoro-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide (CID 163322307) is N-[2-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]amino]-3-fluoro-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]amino]-3-fluoro-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]amino]-3-fluoro-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCC(N3CCOCC3)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12.
What is the InChIKey of N-[2-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]amino]-3-fluoro-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is NSQXUXMIWSHGRV-LJQANCHMSA-N. The full InChI is InChI=1S/C32H34Cl2FN7O3/c1-3-29(43)37-28-15-21(41-8-6-20(7-9-41)42-10-12-44-13-11-42)14-26(35)31(28)38-32-23-16-22(4-5-27(23)39-40-32)45-19(2)30-24(33)17-36-18-25(30)34/h3-5,14-20H,1,6-13H2,2H3,(H,37,43)(H2,38,39,40)/t19-/m1/s1.
What are the key properties of N-[2-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]amino]-3-fluoro-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?
N-[2-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]amino]-3-fluoro-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 654.57 g/mol, XLogP of 6.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]amino]-3-fluoro-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 163322307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).