N-[(3R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide

C29H29FN6O3 — CID 163224642

IUPACN-[(3R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@]1(C#Cc2cnccc2-c2[nH]c3c(c2Nc2cccc(F)c2OC)C(=O)NCC3)CCN(C)C1
InChIInChI=1S/C29H29FN6O3/c1-4-23(37)35-29(12-15-36(2)17-29)11-8-18-16-31-13-9-19(18)25-26(24-21(33-25)10-14-32-28(24)38)34-22-7-5-6-20(30)27(22)39-3/h4-7,9,13,16,33-34H,1,10,12,14-15,17H2,2-3H3,(H,32,38)(H,35,37)/t29-/m0/s1
InChIKeyUBERBKFUZHCPNP-LJAQVGFWSA-N
MW528.59 g/mol
LogP2.98
Rot. Bonds6

About N-[(3R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide

N-[(3R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide (PubChem CID 163224642) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is N-[(3R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide
PubChem CID163224642
Molecular FormulaC29H29FN6O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC NameN-[(3R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@]1(C#Cc2cnccc2-c2[nH]c3c(c2Nc2cccc(F)c2OC)C(=O)NCC3)CCN(C)C1
InChIInChI=1S/C29H29FN6O3/c1-4-23(37)35-29(12-15-36(2)17-29)11-8-18-16-31-13-9-19(18)25-26(24-21(33-25)10-14-32-28(24)38)34-22-7-5-6-20(30)27(22)39-3/h4-7,9,13,16,33-34H,1,10,12,14-15,17H2,2-3H3,(H,32,38)(H,35,37)/t29-/m0/s1
InChIKeyUBERBKFUZHCPNP-LJAQVGFWSA-N
XLogP2.98
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 N-[(3R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide (CID 163224642) is N-[(3R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@]1(C#Cc2cnccc2-c2[nH]c3c(c2Nc2cccc(F)c2OC)C(=O)NCC3)CCN(C)C1.
What is the InChIKey of N-[(3R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide?
The InChIKey is UBERBKFUZHCPNP-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-4-23(37)35-29(12-15-36(2)17-29)11-8-18-16-31-13-9-19(18)25-26(24-21(33-25)10-14-32-28(24)38)34-22-7-5-6-20(30)27(22)39-3/h4-7,9,13,16,33-34H,1,10,12,14-15,17H2,2-3H3,(H,32,38)(H,35,37)/t29-/m0/s1.
What are the key properties of N-[(3R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide?
N-[(3R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide has a molecular weight of 528.59 g/mol, XLogP of 2.98, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 163224642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).