4-(cyclopropylmethylcarbamoylamino)-1-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]pyrrole-3-carboxamide

C21H26FN5O2 — CID 44547267

IUPAC4-(cyclopropylmethylcarbamoylamino)-1-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]pyrrole-3-carboxamide
SMILESO=C(NCC1CC1)Nc1cn(-c2cccc(F)c2)cc1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C21H26FN5O2/c22-15-3-1-5-17(9-15)27-12-18(20(28)25-16-4-2-8-23-11-16)19(13-27)26-21(29)24-10-14-6-7-14/h1,3,5,9,12-14,16,23H,2,4,6-8,10-11H2,(H,25,28)(H2,24,26,29)/t16-/m0/s1
InChIKeyIFXPMWJULOGFEZ-INIZCTEOSA-N
MW399.47 g/mol
LogP2.63
Rot. Bonds6

About 4-(cyclopropylmethylcarbamoylamino)-1-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]pyrrole-3-carboxamide

4-(cyclopropylmethylcarbamoylamino)-1-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]pyrrole-3-carboxamide (PubChem CID 44547267) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-(cyclopropylmethylcarbamoylamino)-1-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(cyclopropylmethylcarbamoylamino)-1-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]pyrrole-3-carboxamide
PubChem CID44547267
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name4-(cyclopropylmethylcarbamoylamino)-1-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]pyrrole-3-carboxamide
SMILESO=C(NCC1CC1)Nc1cn(-c2cccc(F)c2)cc1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C21H26FN5O2/c22-15-3-1-5-17(9-15)27-12-18(20(28)25-16-4-2-8-23-11-16)19(13-27)26-21(29)24-10-14-6-7-14/h1,3,5,9,12-14,16,23H,2,4,6-8,10-11H2,(H,25,28)(H2,24,26,29)/t16-/m0/s1
InChIKeyIFXPMWJULOGFEZ-INIZCTEOSA-N
XLogP2.63
TPSA87.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethylcarbamoylamino)-1-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]pyrrole-3-carboxamide?
The IUPAC name of 4-(cyclopropylmethylcarbamoylamino)-1-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]pyrrole-3-carboxamide (CID 44547267) is 4-(cyclopropylmethylcarbamoylamino)-1-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 4-(cyclopropylmethylcarbamoylamino)-1-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]pyrrole-3-carboxamide?
The canonical SMILES for 4-(cyclopropylmethylcarbamoylamino)-1-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]pyrrole-3-carboxamide is O=C(NCC1CC1)Nc1cn(-c2cccc(F)c2)cc1C(=O)N[C@H]1CCCNC1.
What is the InChIKey of 4-(cyclopropylmethylcarbamoylamino)-1-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]pyrrole-3-carboxamide?
The InChIKey is IFXPMWJULOGFEZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26FN5O2/c22-15-3-1-5-17(9-15)27-12-18(20(28)25-16-4-2-8-23-11-16)19(13-27)26-21(29)24-10-14-6-7-14/h1,3,5,9,12-14,16,23H,2,4,6-8,10-11H2,(H,25,28)(H2,24,26,29)/t16-/m0/s1.
What are the key properties of 4-(cyclopropylmethylcarbamoylamino)-1-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]pyrrole-3-carboxamide?
4-(cyclopropylmethylcarbamoylamino)-1-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]pyrrole-3-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethylcarbamoylamino)-1-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 44547267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).