2-[[(1S)-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C25H22F3IN8O — CID 90146569

IUPAC2-[[(1S)-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(OC2CCN(CI)C2)nc1
InChIInChI=1S/C25H22F3IN8O/c1-14(15-2-3-21(31-8-15)38-18-4-5-37(12-18)13-29)35-24-34-9-16(7-30)22(36-24)20-11-33-23-19(20)6-17(10-32-23)25(26,27)28/h2-3,6,8-11,14,18H,4-5,12-13H2,1H3,(H,32,33)(H,34,35,36)/t14-,18?/m0/s1
InChIKeyCCYASTFFKCDHID-PIVQAISJSA-N
MW634.40 g/mol
LogP5.32
Rot. Bonds7

About 2-[[(1S)-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1S)-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 90146569) has the molecular formula C25H22F3IN8O and a molecular weight of 634.40 g/mol. Its IUPAC name is 2-[[(1S)-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1S)-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID90146569
Molecular FormulaC25H22F3IN8O
Molecular Weight634.40 g/mol
Exact Mass634.09
IUPAC Name2-[[(1S)-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(OC2CCN(CI)C2)nc1
InChIInChI=1S/C25H22F3IN8O/c1-14(15-2-3-21(31-8-15)38-18-4-5-37(12-18)13-29)35-24-34-9-16(7-30)22(36-24)20-11-33-23-19(20)6-17(10-32-23)25(26,27)28/h2-3,6,8-11,14,18H,4-5,12-13H2,1H3,(H,32,33)(H,34,35,36)/t14-,18?/m0/s1
InChIKeyCCYASTFFKCDHID-PIVQAISJSA-N
XLogP5.32
TPSA115.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.40
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1S)-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 90146569) is 2-[[(1S)-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1S)-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1S)-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is C[C@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(OC2CCN(CI)C2)nc1.
What is the InChIKey of 2-[[(1S)-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is CCYASTFFKCDHID-PIVQAISJSA-N. The full InChI is InChI=1S/C25H22F3IN8O/c1-14(15-2-3-21(31-8-15)38-18-4-5-37(12-18)13-29)35-24-34-9-16(7-30)22(36-24)20-11-33-23-19(20)6-17(10-32-23)25(26,27)28/h2-3,6,8-11,14,18H,4-5,12-13H2,1H3,(H,32,33)(H,34,35,36)/t14-,18?/m0/s1.
What are the key properties of 2-[[(1S)-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1S)-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 634.40 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90146569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).